Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules

Abstract

The phaseless auxiliary-field quantum Monte Carlo (AF QMC) method [S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003)] is used to carry out a systematic study of the dissociation and ionization energies of second-row group 3A-7A atoms and dimers, Al, Si, P, S, Cl. In addition, the P_2 dimer is compared to the third-row As_2 dimer, which is also triply-bonded. This method projects the many-body ground state by means of importance-sampled random walks in the space of Slater determinants. The Monte Carlo phase problem, due to the electron-electron Coulomb interaction, is controlled via the phaseless approximation, with a trial wave function |Psi_T>. As in previous calculations, a mean-field single Slater determinant is used as |Psi_T>. The method is formulated in the Hilbert space defined by any chosen one-particle basis. The present calculations use a planewave basis under periodic boundary conditions with norm-conserving pseudopotentials. Computational details of the planewave AF QMC method are presented. The isolated systems chosen here allow a systematic study of the various algorithmic issues. We show the accuracy of the planewave method and discuss its convergence with respect to parameters such as the supercell size and planewave cutoff. The use of standard norm-conserving pseudopotentials in the many-body AF QMC framework is examined.

12 pages, 6 figures

References in corpus (8)

• A Constrained Path Monte Carlo Method for Fermion Ground States
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
• Quantum Monte Carlo method for the ground state of many-boson systems
• Issues and Observations on Applications of the Constrained-Path Monte Carlo Method to Many-Fermion Systems
• Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
• Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
• A study of H+H${}_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets

Cited by in corpus (57)

• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
• Multi-Determinant Wave-functions in Quantum Monte Carlo
• Finite-size correction in many-body electronic structure calculations
• Spin and charge order in doped Hubbard model: long-wavelength collective modes
• Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model
• Pressure-induced diamond to beta-tin transition in bulk silicon: a near-exact quantum Monte Carlo study
• Some Recent Developments in Auxiliary-Field Quantum Monte Carlo for Real Materials
• Finite-temperature Auxiliary-Field Quantum Monte Carlo: Self-Consistent Constraint and Systematic Approach to Low Temperatures
• Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: potential energy curves of low lying C2 singlet states
• Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
• Bond breaking with auxiliary-field quantum Monte Carlo
• Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F2
• Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
• A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
• Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo
• Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C${}_{36}$ Fullerene and an Iron Porphyrin Model Complex
• Excited state calculations in solids by auxiliary-field quantum Monte Carlo
• The Hartree-Fock ground state of the three-dimensional electron gas
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Unit
• Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
• Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
• Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids
• Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead
• Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
• Reaching the continuum limit in finite-temperature ab initio field-theory computations in many-fermion systems
• Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
• Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method
• A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group
• Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
• Finite-size correction in many-body electronic structure calculations of magnetic systems
• Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet
• Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
• Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
• Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
• A structural optimization algorithm with stochastic forces and stresses
• Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
• Algorithm for branching and population control in correlated sampling
• Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing
• Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
• Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
• Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study
• Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo
• The light-matter correlation energy functional of the cavity-coupled two-dimensional electron gas via quantum Monte Carlo simulations
• Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling